3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid

C11H18N4O3S — CID 123248896

IUPAC3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
SMILESCC(S)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-7(19)13-3-2-10(16)15-9(11(17)18)4-8-5-12-6-14-8/h5-7,9,13,19H,2-4H2,1H3,(H,12,14)(H,15,16)(H,17,18)
InChIKeyASEJUXZOYVYMQC-UHFFFAOYSA-N
MW286.36 g/mol
LogP-0.22
Rot. Bonds8

About 3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid

3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid (PubChem CID 123248896) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
PubChem CID123248896
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
SMILESCC(S)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-7(19)13-3-2-10(16)15-9(11(17)18)4-8-5-12-6-14-8/h5-7,9,13,19H,2-4H2,1H3,(H,12,14)(H,15,16)(H,17,18)
InChIKeyASEJUXZOYVYMQC-UHFFFAOYSA-N
XLogP-0.22
TPSA107.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 61173859
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(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864229
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid (CID 123248896) is 3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid is CC(S)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid?
The InChIKey is ASEJUXZOYVYMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-7(19)13-3-2-10(16)15-9(11(17)18)4-8-5-12-6-14-8/h5-7,9,13,19H,2-4H2,1H3,(H,12,14)(H,15,16)(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid has a molecular weight of 286.36 g/mol, XLogP of -0.22, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 123248896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).